pyrimidine-4,5,6-triamine; sulfuric acid

• ChemBase ID: 92013
• Molecular Formular: C4H9N5O4S
• Molecular Mass: 223.21036
• Monoisotopic Mass: 223.03752479
• SMILES: n1cnc(c(c1N)N)N.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1c(N)ncnc1N
• InChI: InChI=1S/C4H7N5.H2O4S/c5-2-3(6)8-1-9-4(2)7;1-5(2,3)4/h1H,5H2,(H4,6,7,8,9);(H2,1,2,3,4)
• InChIKey: RKJICTKHLYLPLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-4,5,6-triamine; sulfuric acid
• IUPAC Traditional name: pyrimidine-4,5,6-triamine; sulfuric acid
• Synonyms: 4,5,6-Triaminopyrimidine sulphate; 4,5,6-Triaminopyrimidine sulfate; 4,5,6-三氨基嘧啶硫酸盐

Database IDs

• CAS Number: 49721-45-1
• EC Number: 256-446-3
• MDL Number: MFCD00012789
• PubChem SID: 162078711; 24858564; 24900416
• PubChem CID: 111544

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.053987
• LogD (pH = 7.4): -1.7646672
• Log P: -1.2481273
• Molar Refractivity: 37.4505 cm^3
• Polarizability: 12.001822 Å^3
• Polar Surface Area: 103.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white to yellow powder
• Melting Point: >300 °C(lit.); >300°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C4H9N5O4S

DETAILS

Sigma Aldrich - 307181

Packaging
1, 5 g in glass bottle